# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 13:12:05 2021
#   Inital geometry file: a 173 line input string
#   Ligand name: (3~{S})-3-[[(3~{S})-2-[(2~{S})-3-methyl-2-(naphthalen-2-ylcarbonylamino)butanoyl]-4-oxidanyl-2-azabicyclo[2.2.2]octan-3-yl]carbonylamino]-4-oxidanyl-butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N3C4CCC(O)(CC4)[C@H]3C(=O)N[C@H](CO)CC(O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 WE0  WE0  '(3~{S})-3-[[(3~{S})-2-[(2~{S})-3-methyl-2-(naphthalen-2-ylcarbonylamino)butanoyl]-4-oxidanyl-2-azabicyclo[2.2.2]octan-3-yl]carbonylamino]-4-oxidanyl-butanoic acid'  ligand  73  38  .  2021-08-24  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WE0
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 WE0  C5   C  CH2   0  -0.411  -31.9265   5.4873  -15.5256
 WE0  C6   C  CT    0   0.198  -32.7759   5.7529  -13.1764
 WE0  C7   C  CH1   0  -0.201  -31.3523   6.1947  -12.7444
 WE0  C8   C  CH2   0  -0.456  -32.9580   6.1993  -14.6275
 WE0  C13  C  CH1   0  -0.231  -27.6997   3.9359  -13.9346
 WE0  C20  C  CR16  0  -0.345  -24.2357   7.5876  -16.4604
 WE0  C21  C  CR16  0  -0.300  -24.1706   9.4248  -14.3664
 WE0  C22  C  CR16  0  -0.292  -25.2001   8.5320  -14.4658
 WE0  C24  C  CR66  0   0.139  -23.1511   8.4865  -16.3718
 WE0  C26  C  CR16  0  -0.256  -21.0607   9.3624  -17.2102
 WE0  C28  C  CR16  0  -0.309  -22.0287  10.3249  -15.2207
 WE0  C1   C  CH2   0  -0.421  -31.7405   3.5924  -13.9050
 WE0  C2   C  CH1   0  -0.184  -30.9747   4.6873  -14.6421
 WE0  C3   C  CH2   0  -0.479  -32.8973   4.2298  -13.1126
 WE0  N4   N  NT    0  -0.454  -30.3985   5.6014  -13.6586
 WE0  O9   O  OH1   0  -0.668  -33.7474   6.4068  -12.4023
 WE0  C11  C  CH1   0  -0.235  -28.0757   5.3424  -14.4552
 WE0  O12  O  O     0  -0.493  -28.7841   6.8424  -12.7315
 WE0  N14  N  NH1   0  -0.643  -26.9345   6.2175  -14.5259
 WE0  C16  C  CR6   0  -0.035  -25.2368   7.5900  -15.5226
 WE0  O17  O  O     0  -0.485  -26.6744   6.1753  -16.7729
 WE0  C19  C  CH3   0  -0.653  -26.7446   3.2486  -14.9031
 WE0  C23  C  CR66  0   0.113  -23.1144   9.4229  -15.3066
 WE0  C25  C  CR16  0  -0.309  -22.0996   8.4795  -17.3191
 WE0  C27  C  CR16  0  -0.253  -21.0251  10.2940  -16.1503
 WE0  C29  C  C     0   0.566  -31.0294   5.7876  -11.3057
 WE0  O30  O  O     0  -0.466  -30.4850   4.7324  -11.0351
 WE0  N31  N  NH1   0  -0.649  -31.4598   6.6671  -10.3798
 WE0  C32  C  CH1   0  -0.122  -31.2136   6.5265   -8.9626
 WE0  C33  C  CH2   0  -0.568  -30.0921   7.4671   -8.5136
 WE0  C34  C  C     0   0.553  -29.5222   7.0985   -7.1707
 WE0  O35  O  O     0  -0.454  -29.2286   5.9738   -6.8472
 WE0  C36  C  CH2   0  -0.131  -32.5124   6.8018   -8.2156
 WE0  O37  O  OH1   0  -0.593  -29.3051   8.1555   -6.3977
 WE0  O38  O  OH1   0  -0.661  -32.2490   6.7432   -6.8364
 WE0  H1   H  HCH2  0   0.246  -32.4159   4.8093  -16.2267
 WE0  H2   H  HCH2  0   0.251  -31.3620   6.2059  -16.1216
 WE0  H3   H  HCH1  0   0.284  -31.3130   7.2873  -12.8243
 WE0  H4   H  HCH2  0   0.248  -32.8482   7.2845  -14.6907
 WE0  H5   H  HCH2  0   0.254  -33.9770   5.9632  -14.9413
 WE0  H6   H  HCH1  0   0.243  -28.6225   3.3479  -13.9059
 WE0  H8   H  HCR6  0   0.263  -24.1606  10.1499  -13.5621
 WE0  H9   H  HCR6  0   0.255  -26.0048   8.5804  -13.7429
 WE0  H10  H  HCR6  0   0.263  -20.2598   9.3506  -17.9374
 WE0  H11  H  HCR6  0   0.260  -22.0018  11.0401  -14.4078
 WE0  H12  H  HCH2  0   0.247  -32.1158   2.8731  -14.6333
 WE0  H13  H  HCH2  0   0.252  -31.0604   3.0569  -13.2430
 WE0  H14  H  HCH1  0   0.274  -30.1850   4.2418  -15.2411
 WE0  H15  H  HCH2  0   0.253  -33.8645   3.9474  -13.5337
 WE0  H16  H  HCH2  0   0.249  -32.8944   3.8829  -12.0766
 WE0  H17  H  HOH1  0   0.441  -33.7724   6.0147  -11.5227
 WE0  H18  H  HCH1  0   0.283  -28.4604   5.2417  -15.4718
 WE0  H19  H  HNH1  0   0.405  -26.5967   6.5873  -13.6521
 WE0  H23  H  HCH3  0   0.236  -26.5456   2.2282  -14.5733
 WE0  H24  H  HCH3  0   0.230  -27.1589   3.2022  -15.9109
 WE0  H25  H  HCH3  0   0.222  -25.7870   3.7692  -14.9564
 WE0  H26  H  HCR6  0   0.260  -22.1276   7.7641  -18.1318
 WE0  H27  H  HCR6  0   0.263  -20.1962  10.9855  -16.0757
 WE0  H28  H  HNH1  0   0.400  -31.8023   7.5612  -10.6988
 WE0  H29  H  HCH1  0   0.269  -30.9072   5.4949   -8.7894
 WE0  H30  H  HCH2  0   0.297  -29.2676   7.3943   -9.2300
 WE0  H31  H  HCH2  0   0.266  -30.4329   8.5041   -8.5272
 WE0  H32  H  HCH2  0   0.203  -32.8904   7.7906   -8.5091
 WE0  H33  H  HCH2  0   0.214  -33.2630   6.0625   -8.5238
 WE0  H34  H  HOH1  0   0.477  -28.8922   7.8742   -5.5672
 WE0  H35  H  HOH1  0   0.464  -32.9991   7.1171   -6.3654
 WE0  C10  C  C     0   0.599  -29.1194   5.9986  -13.5538
 WE0  C18  C  CH3   0  -0.677  -27.1241   3.9683  -12.5224
 WE0  C15  C  C     0   0.537  -26.3492   6.6018  -15.6734
 WE0  H7   H  HCR6  0   0.260  -24.2596   6.8792  -17.2794
 WE0  H20  H  HCH3  0   0.247  -27.8417   4.3432  -11.7934
 WE0  H21  H  HCH3  0   0.237  -26.8394   2.9615  -12.2149
 WE0  H22  H  HCH3  0   0.218  -26.2261   4.5876  -12.4695

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 WE0  C25  C26  aromatic  1.368  0.020  1.368
 WE0  C25  C24  aromatic  1.415  0.020  1.415
 WE0  C26  C27  aromatic  1.412  0.020  1.412
 WE0  O17  C15  double    1.223  0.020  1.223
 WE0  C20  C24  aromatic  1.411  0.020  1.411
 WE0  C20  C16  aromatic  1.372  0.020  1.372
 WE0  C24  C23  aromatic  1.419  0.020  1.419
 WE0  C27  C28  aromatic  1.368  0.020  1.368
 WE0  C15  C16  single    1.496  0.020  1.496
 WE0  C15  N14  single    1.344  0.020  1.344
 WE0  C16  C22  aromatic  1.416  0.020  1.416
 WE0  C5   C8   single    1.542  0.020  1.542
 WE0  C5   C2   single    1.525  0.020  1.525
 WE0  C23  C28  aromatic  1.414  0.020  1.414
 WE0  C23  C21  aromatic  1.414  0.020  1.414
 WE0  C19  C13  single    1.524  0.020  1.524
 WE0  C8   C6   single    1.529  0.020  1.529
 WE0  C2   C1   single    1.526  0.020  1.526
 WE0  C2   N4   single    1.461  0.020  1.461
 WE0  C22  C21  aromatic  1.366  0.020  1.366
 WE0  N14  C11  single    1.440  0.020  1.440
 WE0  C11  C13  single    1.546  0.020  1.546
 WE0  C11  C10  single    1.527  0.020  1.527
 WE0  C13  C18  single    1.525  0.020  1.525
 WE0  C1   C3   single    1.540  0.020  1.540
 WE0  N4   C10  single    1.344  0.020  1.344
 WE0  N4   C7   single    1.448  0.020  1.448
 WE0  C10  O12  double    1.225  0.020  1.225
 WE0  C6   C3   single    1.529  0.020  1.529
 WE0  C6   C7   single    1.552  0.020  1.552
 WE0  C6   O9   single    1.404  0.020  1.404
 WE0  C7   C29  single    1.530  0.020  1.530
 WE0  C29  O30  double    1.218  0.020  1.218
 WE0  C29  N31  single    1.348  0.020  1.348
 WE0  N31  C32  single    1.445  0.020  1.445
 WE0  C32  C36  single    1.523  0.020  1.523
 WE0  C32  C33  single    1.531  0.020  1.531
 WE0  C36  O38  single    1.405  0.020  1.405
 WE0  C33  C34  single    1.505  0.020  1.505
 WE0  C34  O35  double    1.207  0.020  1.207
 WE0  C34  O37  single    1.327  0.020  1.327
 WE0  C5   H1   single    0.970  0.020  1.090
 WE0  C5   H2   single    0.970  0.020  1.090
 WE0  C7   H3   single    0.970  0.020  1.090
 WE0  C8   H4   single    0.970  0.020  1.090
 WE0  C8   H5   single    0.970  0.020  1.090
 WE0  C13  H6   single    0.970  0.020  1.090
 WE0  C20  H7   single    0.930  0.020  1.080
 WE0  C21  H8   single    0.930  0.020  1.080
 WE0  C22  H9   single    0.930  0.020  1.080
 WE0  C26  H10  single    0.930  0.020  1.080
 WE0  C28  H11  single    0.930  0.020  1.080
 WE0  C1   H12  single    0.970  0.020  1.090
 WE0  C1   H13  single    0.970  0.020  1.090
 WE0  C2   H14  single    0.970  0.020  1.090
 WE0  C3   H15  single    0.970  0.020  1.090
 WE0  C3   H16  single    0.970  0.020  1.090
 WE0  O9   H17  single    0.850  0.020  0.980
 WE0  C11  H18  single    0.970  0.020  1.090
 WE0  N14  H19  single    0.860  0.020  1.020
 WE0  C18  H20  single    0.970  0.020  1.090
 WE0  C18  H21  single    0.970  0.020  1.090
 WE0  C18  H22  single    0.970  0.020  1.090
 WE0  C19  H23  single    0.970  0.020  1.090
 WE0  C19  H24  single    0.970  0.020  1.090
 WE0  C19  H25  single    0.970  0.020  1.090
 WE0  C25  H26  single    0.930  0.020  1.080
 WE0  C27  H27  single    0.930  0.020  1.080
 WE0  N31  H28  single    0.860  0.020  1.020
 WE0  C32  H29  single    0.970  0.020  1.090
 WE0  C33  H30  single    0.970  0.020  1.090
 WE0  C33  H31  single    0.970  0.020  1.090
 WE0  C36  H32  single    0.970  0.020  1.090
 WE0  C36  H33  single    0.970  0.020  1.090
 WE0  O37  H34  single    0.850  0.020  0.980
 WE0  O38  H35  single    0.850  0.020  0.980

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 WE0  H2   C5   H1   106.88  3.000
 WE0  H2   C5   C2   109.82  3.000
 WE0  H1   C5   C2   109.03  3.000
 WE0  H2   C5   C8   111.11  3.000
 WE0  H1   C5   C8   111.17  3.000
 WE0  C2   C5   C8   108.80  3.000
 WE0  O9   C6   C3   112.71  3.000
 WE0  O9   C6   C8   107.75  3.000
 WE0  C3   C6   C8   108.72  3.000
 WE0  O9   C6   C7   110.41  3.000
 WE0  C3   C6   C7   110.17  3.000
 WE0  C8   C6   C7   106.87  3.000
 WE0  H3   C7   C29  109.04  3.000
 WE0  H3   C7   N4   109.80  3.000
 WE0  C29  C7   N4   110.22  3.000
 WE0  H3   C7   C6   107.24  3.000
 WE0  C29  C7   C6   112.31  3.000
 WE0  N4   C7   C6   108.17  3.000
 WE0  H5   C8   H4   106.97  3.000
 WE0  H5   C8   C6   108.70  3.000
 WE0  H4   C8   C6   109.45  3.000
 WE0  H5   C8   C5   110.92  3.000
 WE0  H4   C8   C5   110.96  3.000
 WE0  C6   C8   C5   109.77  3.000
 WE0  H6   C13  C19  107.62  3.000
 WE0  H6   C13  C18  107.78  3.000
 WE0  C19  C13  C18  111.19  3.000
 WE0  H6   C13  C11  107.00  3.000
 WE0  C18  C13  C11  112.59  3.000
 WE0  C19  C13  C11  110.41  3.000
 WE0  H7   C20  C16  120.13  3.000
 WE0  H7   C20  C24  118.75  3.000
 WE0  C16  C20  C24  121.12  3.000
 WE0  H8   C21  C23  119.19  3.000
 WE0  H8   C21  C22  119.90  3.000
 WE0  C23  C21  C22  120.90  3.000
 WE0  H9   C22  C16  120.57  3.000
 WE0  H9   C22  C21  118.83  3.000
 WE0  C16  C22  C21  120.56  3.000
 WE0  C25  C24  C23  119.11  3.000
 WE0  C23  C24  C20  119.17  3.000
 WE0  C25  C24  C20  121.72  3.000
 WE0  H10  C26  C27  119.55  3.000
 WE0  H10  C26  C25  120.12  3.000
 WE0  C27  C26  C25  120.33  3.000
 WE0  H11  C28  C27  120.43  3.000
 WE0  H11  C28  C23  119.07  3.000
 WE0  C27  C28  C23  120.49  3.000
 WE0  H13  C1   H12  107.24  3.000
 WE0  H13  C1   C3   111.07  3.000
 WE0  H12  C1   C3   110.99  3.000
 WE0  H13  C1   C2   109.44  3.000
 WE0  H12  C1   C2   108.87  3.000
 WE0  C3   C1   C2   109.18  3.000
 WE0  H14  C2   N4   109.93  3.000
 WE0  H14  C2   C1   109.69  3.000
 WE0  N4   C2   C1   108.76  3.000
 WE0  H14  C2   C5   110.44  3.000
 WE0  N4   C2   C5   107.93  3.000
 WE0  C1   C2   C5   110.06  3.000
 WE0  H16  C3   H15  106.62  3.000
 WE0  H16  C3   C1   110.76  3.000
 WE0  H15  C3   C1   111.09  3.000
 WE0  H16  C3   C6   110.83  3.000
 WE0  H15  C3   C6   108.17  3.000
 WE0  C1   C3   C6   109.33  3.000
 WE0  C2   N4   C10  127.80  3.000
 WE0  C10  N4   C7   117.17  3.000
 WE0  C2   N4   C7   114.93  3.000
 WE0  H17  O9   C6   109.37  3.000
 WE0  H18  C11  N14  106.84  3.000
 WE0  H18  C11  C13  108.38  3.000
 WE0  N14  C11  C13  112.13  3.000
 WE0  H18  C11  C10  110.40  3.000
 WE0  C13  C11  C10  111.00  3.000
 WE0  N14  C11  C10  108.03  3.000
 WE0  H19  N14  C11  116.51  3.000
 WE0  H19  N14  C15  119.31  3.000
 WE0  C11  N14  C15  124.11  3.000
 WE0  C22  C16  C20  119.50  3.000
 WE0  C22  C16  C15  122.28  3.000
 WE0  C20  C16  C15  118.21  3.000
 WE0  H25  C19  H24  107.97  3.000
 WE0  H25  C19  H23  107.52  3.000
 WE0  H24  C19  H23  108.00  3.000
 WE0  H25  C19  C13  111.46  3.000
 WE0  H24  C19  C13  111.61  3.000
 WE0  H23  C19  C13  110.13  3.000
 WE0  C28  C23  C24  119.11  3.000
 WE0  C28  C23  C21  122.16  3.000
 WE0  C24  C23  C21  118.73  3.000
 WE0  H26  C25  C26  120.38  3.000
 WE0  H26  C25  C24  119.09  3.000
 WE0  C26  C25  C24  120.52  3.000
 WE0  H27  C27  C28  120.04  3.000
 WE0  H27  C27  C26  119.53  3.000
 WE0  C28  C27  C26  120.43  3.000
 WE0  N31  C29  O30  123.75  3.000
 WE0  N31  C29  C7   113.90  3.000
 WE0  O30  C29  C7   122.27  3.000
 WE0  H28  N31  C32  116.99  3.000
 WE0  H28  N31  C29  118.00  3.000
 WE0  C32  N31  C29  123.77  3.000
 WE0  H29  C32  C36  109.44  3.000
 WE0  H29  C32  C33  109.21  3.000
 WE0  C36  C32  C33  111.70  3.000
 WE0  H29  C32  N31  107.20  3.000
 WE0  C33  C32  N31  110.64  3.000
 WE0  C36  C32  N31  108.55  3.000
 WE0  H31  C33  H30  106.87  3.000
 WE0  H31  C33  C34  111.23  3.000
 WE0  H30  C33  C34  106.41  3.000
 WE0  H31  C33  C32  110.57  3.000
 WE0  H30  C33  C32  108.60  3.000
 WE0  C34  C33  C32  112.87  3.000
 WE0  O37  C34  O35  123.12  3.000
 WE0  O37  C34  C33  112.74  3.000
 WE0  O35  C34  C33  124.04  3.000
 WE0  H33  C36  H32  107.21  3.000
 WE0  H33  C36  O38  112.07  3.000
 WE0  H32  C36  O38  111.36  3.000
 WE0  H33  C36  C32  108.88  3.000
 WE0  H32  C36  C32  108.96  3.000
 WE0  O38  C36  C32  108.30  3.000
 WE0  H34  O37  C34  109.73  3.000
 WE0  H35  O38  C36  108.56  3.000
 WE0  O12  C10  C11  120.34  3.000
 WE0  O12  C10  N4   121.11  3.000
 WE0  C11  C10  N4   118.52  3.000
 WE0  H22  C18  H21  107.18  3.000
 WE0  H22  C18  H20  108.31  3.000
 WE0  H21  C18  H20  107.52  3.000
 WE0  H22  C18  C13  111.54  3.000
 WE0  H21  C18  C13  109.87  3.000
 WE0  H20  C18  C13  112.22  3.000
 WE0  O17  C15  C16  121.24  3.000
 WE0  C16  C15  N14  115.26  3.000
 WE0  O17  C15  N14  123.49  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 WE0  CONST_01  C26  C25  C24  C20   180.00   0.0  0
 WE0  CONST_02  C28  C23  C24  C20   180.00   0.0  0
 WE0  CONST_03  C21  C23  C24  C20     0.00   0.0  0
 WE0  CONST_04  C21  C22  C16  C20     0.00   0.0  0
 WE0  CONST_05  C25  C24  C23  C21   180.00   0.0  0
 WE0  CONST_06  C27  C28  C23  C21   180.00   0.0  0
 WE0  CONST_07  C24  C20  C16  C22     0.00   0.0  0
 WE0  CONST_08  C24  C23  C21  C22     0.00   0.0  0
 WE0  CONST_09  C28  C23  C21  C22   180.00   0.0  0
 WE0  CONST_10  C27  C26  C25  C24     0.00   0.0  0
 WE0  CONST_11  C27  C28  C23  C24     0.00   0.0  0
 WE0  CONST_12  C23  C24  C25  C26     0.00   0.0  0
 WE0  CONST_13  C23  C28  C27  C26     0.00   0.0  0
 WE0  CONST_14  C25  C26  C27  C28     0.00   0.0  0
 WE0  CONST_15  C25  C24  C23  C28     0.00   0.0  0
 WE0  CONST_16  C25  C24  C20  C16   180.00   0.0  0
 WE0  CONST_17  C23  C24  C20  C16     0.00   0.0  0
 WE0  CONST_18  C23  C21  C22  C16     0.00   0.0  0
 WE0  CONST_19  C24  C20  C16  C15   180.00   0.0  0
 WE0  CONST_20  C21  C22  C16  C15   180.00   0.0  0
 WE0  CONST_21  H26  C25  C24  C20     0.00   0.0  0
 WE0  CONST_22  H9   C22  C16  C20   180.00   0.0  0
 WE0  CONST_23  H11  C28  C23  C21     0.00   0.0  0
 WE0  CONST_24  H7   C20  C16  C22   180.00   0.0  0
 WE0  CONST_25  H10  C26  C25  C24   180.00   0.0  0
 WE0  CONST_26  H8   C21  C23  C24   180.00   0.0  0
 WE0  CONST_27  H27  C27  C28  C23   180.00   0.0  0
 WE0  CONST_28  C11  C10  N4   C7    180.00   0.0  0
 WE0  CONST_29  O12  C10  N4   C7      0.00   0.0  0
 WE0  CONST_30  C11  C10  N4   C2      0.00   0.0  0
 WE0  CONST_31  O12  C10  N4   C2    180.00   0.0  0
 WE0  CONST_32  C32  N31  C29  C7    180.00   0.0  0
 WE0  CONST_33  C16  C15  N14  C11   180.00   0.0  0
 WE0  CONST_34  H28  N31  C29  C7      0.00   0.0  0
 WE0  CONST_35  H19  N14  C15  C16     0.00   0.0  0
 WE0  CONST_36  O17  C15  N14  C11     0.00   0.0  0
 WE0  CONST_37  C32  N31  C29  O30     0.00   0.0  0
 WE0  CONST_38  H34  O37  C34  C33   180.00   0.0  0
 WE0  Var_01    C2   C5   C8   C6     -5.90  30.0  1
 WE0  Var_02    C2   C1   C3   C6     -7.63  30.0  1
 WE0  Var_03    O17  C15  C16  C20   -27.82  30.0  2
 WE0  Var_04    O35  C34  C33  C32    45.69  30.0  3
 WE0  Var_05    H23  C19  C13  C11  -175.47  30.0  3
 WE0  Var_06    H20  C18  C13  C11    62.61  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 WE0  chir_01  C6   C3   C8   O9   negativ
 WE0  chir_02  C7   N4   C29  C6   positiv
 WE0  chir_03  C2   N4   C1   C5   negativ
 WE0  chir_04  C11  N14  C10  C13  positiv
 WE0  chir_05  C32  N31  C36  C33  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 WE0  plan-1  C20  0.020
 WE0  plan-1  C21  0.020
 WE0  plan-1  C22  0.020
 WE0  plan-1  C24  0.020
 WE0  plan-1  C26  0.020
 WE0  plan-1  C28  0.020
 WE0  plan-1  C16  0.020
 WE0  plan-1  C23  0.020
 WE0  plan-1  C25  0.020
 WE0  plan-1  C27  0.020
 WE0  plan-1  H8   0.020
 WE0  plan-1  H9   0.020
 WE0  plan-1  H10  0.020
 WE0  plan-1  H11  0.020
 WE0  plan-1  H26  0.020
 WE0  plan-1  H27  0.020
 WE0  plan-1  C15  0.020
 WE0  plan-1  H7   0.020
 WE0  plan-2  C7   0.020
 WE0  plan-2  C29  0.020
 WE0  plan-2  O30  0.020
 WE0  plan-2  N31  0.020
 WE0  plan-2  C32  0.020
 WE0  plan-2  H28  0.020
 WE0  plan-3  C7   0.020
 WE0  plan-3  C2   0.020
 WE0  plan-3  N4   0.020
 WE0  plan-3  C11  0.020
 WE0  plan-3  O12  0.020
 WE0  plan-3  C10  0.020
 WE0  plan-4  C11  0.020
 WE0  plan-4  N14  0.020
 WE0  plan-4  C16  0.020
 WE0  plan-4  O17  0.020
 WE0  plan-4  H19  0.020
 WE0  plan-4  C15  0.020
 WE0  plan-5  C33  0.020
 WE0  plan-5  C34  0.020
 WE0  plan-5  O35  0.020
 WE0  plan-5  O37  0.020
 WE0  plan-5  H34  0.020

